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PUBCHEM-ZINC03869744

 MMsINC code: MMs03078868
Type: Neutral
Formula: C8H8O6
SMILES:   OC(=O)CC(\C=C\C(=O)C(O)=O)C=O
InChI:   InChI=1/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4-5H,3H2,(H,11,12)(H,13,14)/b2-1+/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=32.5395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.146 g/mol  logS: -0.09034  SlogP: -0.5139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0885318  Sterimol/B1: 2.69288  Sterimol/B2: 2.73927  Sterimol/B3: 3.74276
  Sterimol/B4: 4.51033  Sterimol/L: 13.583 
 
 Surface and Volume Properties
  Accessible surface: 387.529  Positive charged surface: 208.58  Negative charged surface: 178.949  Volume: 166.5
  Hydrophobic surface: 101.739  Hydrophilic surface: 285.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03078869
PUBCHEM-ZINC03869744